3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol

C21H40O2Sn — CID 71336990

IUPAC3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol
SMILESCCCC[Sn](C=C1COC2CCCCC12O)(CCCC)CCCC
InChIInChI=1S/C9H13O2.3C4H9.Sn/c1-7-6-11-8-4-2-3-5-9(7,8)10;3*1-3-4-2;/h1,8,10H,2-6H2;3*1,3-4H2,2H3;
InChIKeyUMPZJIUSESHAJO-UHFFFAOYSA-N
MW443.26 g/mol
LogP6.01
Rot. Bonds10

About 3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol

3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol (PubChem CID 71336990) has the molecular formula C21H40O2Sn and a molecular weight of 443.26 g/mol. Its IUPAC name is 3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol.

Molecular Properties

Compound Name3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol
PubChem CID71336990
Molecular FormulaC21H40O2Sn
Molecular Weight443.26 g/mol
Exact Mass444.21
IUPAC Name3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol
SMILESCCCC[Sn](C=C1COC2CCCCC12O)(CCCC)CCCC
InChIInChI=1S/C9H13O2.3C4H9.Sn/c1-7-6-11-8-4-2-3-5-9(7,8)10;3*1-3-4-2;/h1,8,10H,2-6H2;3*1,3-4H2,2H3;
InChIKeyUMPZJIUSESHAJO-UHFFFAOYSA-N
XLogP6.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.26
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol
CID 177385736
tributyl-[2-[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]stannane
CID 124919059
tributyl-[(E)-2-cyclohexylethenyl]stannane
CID 10862246
(5S)-5-methyl-5-[(E)-2-tributylstannylethenyl]oxolan-2-ol
CID 23729859
7-oxabicyclo[4.1.0]heptan-1-ol
CID 12599618
[(3E,3aS,6aR)-3-ethylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl]oxy-triethylsilane
CID 46901142
(1R,5S)-4-methylidene-2-oxabicyclo[3.2.0]heptan-5-ol
CID 10510863
2-ethenyl-4-tributylstannyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol
CID 11070509
tributyl(ethenyl)stannane
CID 159728320
ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate
CID 57379455
tributyl-[(Z)-2-[(2S)-pyrrolidin-2-yl]ethenyl]stannane
CID 90117435
tributyl-[(Z)-2-tributylstannylethenyl]stannane
CID 12858946

Frequently Asked Questions

What is the IUPAC name of 3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol?
The IUPAC name of 3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol (CID 71336990) is 3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol.
What is the SMILES notation for 3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol?
The canonical SMILES for 3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol is CCCC[Sn](C=C1COC2CCCCC12O)(CCCC)CCCC.
What is the InChIKey of 3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol?
The InChIKey is UMPZJIUSESHAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O2.3C4H9.Sn/c1-7-6-11-8-4-2-3-5-9(7,8)10;3*1-3-4-2;/h1,8,10H,2-6H2;3*1,3-4H2,2H3;.
What are the key properties of 3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol?
3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol has a molecular weight of 443.26 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol is sourced from PubChem (CID 71336990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).